1,4-bis(bromomethyl)-2-[(2-ethylhexyl)oxy]-5-methoxybenzene

• ChemBase ID: 147558
• Molecular Formular: C17H26Br2O2
• Molecular Mass: 422.19514
• Monoisotopic Mass: 420.02995407
• SMILES: CCCCC(CC)COc1cc(c(cc1CBr)OC)CBr
• Canonical SMILES: CCCCC(COc1cc(CBr)c(cc1CBr)OC)CC
• InChI: InChI=1S/C17H26Br2O2/c1-4-6-7-13(5-2)12-21-17-9-14(10-18)16(20-3)8-15(17)11-19/h8-9,13H,4-7,10-12H2,1-3H3
• InChIKey: WFGYUUWEXFKLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(bromomethyl)-2-[(2-ethylhexyl)oxy]-5-methoxybenzene
• IUPAC Traditional name: 1,4-bis(bromomethyl)-2-[(2-ethylhexyl)oxy]-5-methoxybenzene
• Synonyms: 2,5-Bis(bromomethyl)-1-methoxy-4-(2-ethylhexyloxy)benzene; 2,5-Bis(bromomethyl)-4-(2-ethylhexyloxy)anisole; 2,5-双(溴甲基)-1-甲氧基-4-(2-乙基己氧基)苯; 2,5-双(溴甲基)-4-(2-乙基己氧基)苯甲醚

Database IDs

• CAS Number: 209625-37-6
• MDL Number: MFCD03093944
• PubChem SID: 24878166; 162241746
• PubChem CID: 3645197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.225956
• LogD (pH = 7.4): 6.225956
• Log P: 6.225956
• Molar Refractivity: 96.8334 cm^3
• Polarizability: 37.31634 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 82-86 °C(lit.); 82-86°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: (BrCH2)2C6H2(OCH3)OCH2CH(C2H5)(CH2)3CH3

DETAILS

Sigma Aldrich - 536539

Application
Conducting polymer precursor.
Packaging
1 g in glass bottle
Features and Benefits
This bis(bromomethyl)monomer was found to give higher yields of MEH-PPV with higher molecular weights and narrower polydispersities than the corresponding bis(chloromethyl)monomer.1